First-Principles Prediction of Structures and Properties in Crystals PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download First-Principles Prediction of Structures and Properties in Crystals PDF full book. Access full book title First-Principles Prediction of Structures and Properties in Crystals by Dominik Kurzydlowsk. Download full books in PDF and EPUB format.
Author: Dominik Kurzydlowsk
Publisher: MDPI
ISBN: 3039216708
Category : Science
Languages : en
Pages : 128
Get Book Here
Book Description
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
Author: Dominik Kurzydlowsk
Publisher: MDPI
ISBN: 3039216708
Category : Science
Languages : en
Pages : 128
Get Book Here
Book Description
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
Author: Shengkun Xi
Publisher: OAE Publishing Inc.
ISBN:
Category : Technology & Engineering
Languages : en
Pages : 20
Get Book Here
Book Description
As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable, and both its solvus temperature and mechanical properties still need improvement. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on their stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained to predict the occupancy of alloying elements in the supercell and the stability and mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys.
Author: Sule Atahan-Evrenk
Publisher: Springer
ISBN: 331905774X
Category : Science
Languages : en
Pages : 299
Get Book Here
Book Description
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Author: Ted Janssen
Publisher: Oxford University Press
ISBN: 0198824440
Category : Science
Languages : en
Pages : 551
Get Book Here
Book Description
This book explains aperiodic crystals, which cannot be described by the classical model of 3-dimensional periodicities. The study of these new types of material necessitates describing them in dimensions larger than three. It describes the physical and mathematical methods to solve and characterize them, and to understand their physical properties.
Author: Pratim Kumar Chattaraj
Publisher: Elsevier
ISBN: 0128231017
Category : Science
Languages : en
Pages : 446
Get Book Here
Book Description
Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. - Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development - Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters - Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity
Author: W Gao
Publisher: Elsevier
ISBN: 1845694252
Category : Technology & Engineering
Languages : en
Pages : 677
Get Book Here
Book Description
High temperature corrosion is a phenomenon that occurs in components that operate at very high temperatures, such as gas turbines, jet engines and industrial plants. Engineers are constantly striving to understand and prevent this type of corrosion. This book examines the latest developments in the understanding of high temperature corrosion processes and protective oxide scales and coatings.Part one looks at high temperature corrosion. Chapters cover diffusion and solid state reactions, external and internal oxidation of alloys, metal dusting corrosion, tribological degradation, hot corrosion, and oxide scales on hot-rolled steel strips. Modern techniques for analysing high temperature oxidation and corrosion are also discussed. Part two discusses methods of protection using ceramics, composites, protective oxide scales and coatings. Chapters focus on layered ternary ceramics, alumina scales, Ti-Al intermetallic compounds, metal matrix composites, chemical vapour deposited silicon carbide, nanocrystalline coatings and thermal barrier coatings. Part three provides case studies illustrating some of the challenges of high temperature corrosion to industry and how they can be overcome. Case studies include the petrochemical industry, modern incinerators and oxidation processing of electronic materials.This book is a valuable reference tool for engineers who develop heat resistant materials, mechanical engineers who design and maintain high temperature equipment and plant, and research scientists and students who study high temperature corrosion and protection of materials. - Describes the latest developments in understanding high temperature corrosion - Presents the latest research by the leading innovators from around the globe - Case studies are provided to illustrate key points
Author: Michael C. Gao
Publisher: Springer
ISBN: 3319270133
Category : Technology & Engineering
Languages : en
Pages : 524
Get Book Here
Book Description
This book provides a systematic and comprehensive description of high-entropy alloys (HEAs). The authors summarize key properties of HEAs from the perspective of both fundamental understanding and applications, which are supported by in-depth analyses. The book also contains computational modeling in tackling HEAs, which help elucidate the formation mechanisms and properties of HEAs from various length and time scales.
Author: Kenneth I. Ozoemena
Publisher: Springer
ISBN: 3319260820
Category : Technology & Engineering
Languages : en
Pages : 576
Get Book Here
Book Description
This book provides an authoritative source of information on the use of nanomaterials to enhance the performance of existing electrochemical energy storage systems and the manners in which new such systems are being made possible. The book covers the state of the art of the design, preparation, and engineering of nanoscale functional materials as effective catalysts and as electrodes for electrochemical energy storage and mechanistic investigation of electrode reactions. It also provides perspectives and challenges for future research. A related book by the same editors is: Nanomaterials for Fuel Cell Catalysis.
Author: Jonathan W. Steed
Publisher: John Wiley & Sons
ISBN: 1118681509
Category : Science
Languages : en
Pages : 1191
Get Book Here
Book Description
Supramolecular chemistry is ‘chemistry beyond the molecule’ - the chemistry of molecular assemblies and intermolecular bonds. It is one of today’s fastest growing disciplines, crossing a range of subjects from biological chemistry to materials science; and from synthesis to spectroscopy. Supramolecular Chemistry is an up-to-date, integrated textbook that tells the newcomer to the field everything they need to know to get started. Assuming little in the way of prior knowledge, the book covers the concepts behind the subject, its breadth, applications and the latest contemporary thinking in the area. It also includes coverage of the more important experimental and instrumental techniques needed by supramolecular chemists. The book has been thoroughly updated for this second edition. In addition to the strengths of the very popular first edition, this comprehensive new version expands coverage into a broad range of emerging areas. Clear explanations of both fundamental and nascent concepts are supplemented by up-to-date coverage of exciting emerging trends in the literature. Numerous examples and problems are included throughout the book. A system of “key references” allows rapid access to the secondary literature, and of course comprehensive primary literature citations are provided. A selection of the topics covered is listed below. Cation, anion, ion-pair and molecular host-guest chemistry Crystal engineering Topological entanglement Clathrates Self-assembly Molecular devices Dendrimers Supramolecular polymers Microfabrication Nanoparticles Chemical emergence Metal-organic frameworks Gels Ionic liquids Supramolecular catalysis Molecular electronics Polymorphism Gas sorption Anion-pinteractions Nanochemistry Supramolecular Chemistry is a must for both students new to the field and for experienced researchers wanting to explore the origins and wider context of their work. Review: "At just under 1000 pages, the second edition of Steed and Atwood's Supramolecular Chemistry is the most comprehensive overview of the area available in textbook form...highly recommended." —Chemistry World, August 2009
Author: Jean-Paul Ducrotoy
Publisher: Springer
ISBN: 3319169017
Category : Technology & Engineering
Languages : en
Pages : 573
Get Book Here
Book Description
The proceedings of the 2nd International Congress on Energy Efficiency and Energy Related Materials include 73 peer-reviewed technical papers, submitted by leading academic and research institutions from over 20 countries and representing some of the most cutting-edge research available. The 73 papers are grouped into the following sections: - General Issues - Wind Energy - Solar Energy - Nuclear Energy - Biofuels and Bioenergy - Fossil Energy - Hydropower - Energy Storage, Conservation and Efficiency - Environmental Issues - Carbon Capture and Storage - Bio-Assessment and Toxicology - Air Pollution from Mobile and Stationary Sources - Transport of Air Pollutants - Environmentally Friendly Construction and Development - Energy Management Systems - Materials for Sustainable Energy - Materials for Renewable Energy Storage and Conversion - Fuel Cells - Hydrogen Storage - Photovoltaics and Solar Cells - Hydrogen Production and Fuel Generation from Renewables (Catalysis) - Carbon Dioxide Sequestration and Conversion - Energy-Saving Materials - Thermoelectrics - Saving Energy in Buildings - Modeling and Theoretical Aspects in Energy-Related Materials
